(1R,4S)-1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 712842
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCN(CC1)c1ncccc1C)(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-6-5-9-21-15(14)22-10-12-23(13-11-22)16(24)20-8-7-19(4,18(20,2)3)26-17(20)25/h5-6,9H,7-8,10-13H2,1-4H3/t19-,20+/m1/s1
• InChIKey: LABCLTJRKAYIIW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-1,7,7-trimethyl-4-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6043029
• LogD (pH = 7.4): 2.6483855
• Log P: 2.7634535
• 摩尔折射率: 98.5103 cm^3
• 极化性: 37.92226 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2